Structure Database (LMSD)

Systematic Name
3,5,7-Trihydroxy-8-methoxyflavone 3-angelate
Synonyms
LM ID
LMPK12113078
Formula
C21H18O7
Exact Mass
Calculate m/z
382.105255
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
LHTQNTJIVRJGJN-WCIBSUBMSA-N
InChi (Click to copy)
InChI=1S/C21H18O7/c1-4-11(2)21(25)28-20-16(24)15-13(22)10-14(23)18(26-3)19(15)27-17(20)12-8-6-5-7-9-12/h4-10,22-23H,1-3H3/b11-4-
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=CC=CC=3)=C(OC(=O)/C(/C)=C\C)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FF9NI0003
PubChem CID
14282639

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 337.21
Topological Polar Surface Area 106.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.65
Molar Refractivity 102.98

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Updated at
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